4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one

C26H21FN6O2S — CID 155295495

IUPAC4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3cccs3)n21
InChIInChI=1S/C26H21FN6O2S/c1-15-13-32(14-23-29-30-24(33(15)23)22-7-4-10-36-22)26(35)19-11-16(8-9-20(19)27)12-21-17-5-2-3-6-18(17)25(34)31-28-21/h2-11,15,21H,12-14H2,1H3
InChIKeyFMDVERXMDBWABV-UHFFFAOYSA-N
MW500.56 g/mol
LogP5.25
Rot. Bonds4

About 4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one

4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one (PubChem CID 155295495) has the molecular formula C26H21FN6O2S and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one
PubChem CID155295495
Molecular FormulaC26H21FN6O2S
Molecular Weight500.56 g/mol
Exact Mass500.14
IUPAC Name4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3cccs3)n21
InChIInChI=1S/C26H21FN6O2S/c1-15-13-32(14-23-29-30-24(33(15)23)22-7-4-10-36-22)26(35)19-11-16(8-9-20(19)27)12-21-17-5-2-3-6-18(17)25(34)31-28-21/h2-11,15,21H,12-14H2,1H3
InChIKeyFMDVERXMDBWABV-UHFFFAOYSA-N
XLogP5.25
TPSA92.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one with MolForge

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Related Compounds

[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71549769
[1,1''-biphenyl]-4-yl(3-(2-(4-fluorophenyl)thiazol-4-yl)-8-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482381
(S)-(3-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-8-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 67451973
(3-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-8-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 67451975
(R)-(3-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-8-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 67452602
(3-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 67453124
(3-(3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 67453770
[(8R)-8-methyl-3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71549770
6-[(8R)-8-methyl-7-(4-thiophen-2-ylbenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1H-pyridin-2-one
CID 71549914
4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one
CID 155295499
4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one
CID 155295500
4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one
CID 155295503

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one (CID 155295495) is 4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one is CC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3cccs3)n21.
What is the InChIKey of 4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one?
The InChIKey is FMDVERXMDBWABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2S/c1-15-13-32(14-23-29-30-24(33(15)23)22-7-4-10-36-22)26(35)19-11-16(8-9-20(19)27)12-21-17-5-2-3-6-18(17)25(34)31-28-21/h2-11,15,21H,12-14H2,1H3.
What are the key properties of 4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one?
4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one has a molecular weight of 500.56 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one is sourced from PubChem (CID 155295495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).